2-methyl-1-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-3-(2-morpholin-4-ylethyl)guanidine

C21H35N5O2 — CID 111082865

IUPAC2-methyl-1-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-3-(2-morpholin-4-ylethyl)guanidine
SMILESC/N=C(\NCCN1CCOCC1)NCc1cccc(CN2CCOC(C)C2)c1
InChIInChI=1S/C21H35N5O2/c1-18-16-26(10-13-28-18)17-20-5-3-4-19(14-20)15-24-21(22-2)23-6-7-25-8-11-27-12-9-25/h3-5,14,18H,6-13,15-17H2,1-2H3,(H2,22,23,24)
InChIKeyLDWXIKRJUREUOY-UHFFFAOYSA-N
MW389.54 g/mol
LogP0.90
Rot. Bonds7

About 2-methyl-1-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-3-(2-morpholin-4-ylethyl)guanidine

2-methyl-1-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-3-(2-morpholin-4-ylethyl)guanidine (PubChem CID 111082865) has the molecular formula C21H35N5O2 and a molecular weight of 389.54 g/mol. Its IUPAC name is 2-methyl-1-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-3-(2-morpholin-4-ylethyl)guanidine.

Molecular Properties

Compound Name2-methyl-1-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-3-(2-morpholin-4-ylethyl)guanidine
PubChem CID111082865
Molecular FormulaC21H35N5O2
Molecular Weight389.54 g/mol
Exact Mass389.28
IUPAC Name2-methyl-1-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-3-(2-morpholin-4-ylethyl)guanidine
SMILESC/N=C(\NCCN1CCOCC1)NCc1cccc(CN2CCOC(C)C2)c1
InChIInChI=1S/C21H35N5O2/c1-18-16-26(10-13-28-18)17-20-5-3-4-19(14-20)15-24-21(22-2)23-6-7-25-8-11-27-12-9-25/h3-5,14,18H,6-13,15-17H2,1-2H3,(H2,22,23,24)
InChIKeyLDWXIKRJUREUOY-UHFFFAOYSA-N
XLogP0.90
TPSA61.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.54
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-3-pentylguanidine
CID 111129365
2-methyl-1-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-3-[(3-methylphenyl)methyl]guanidine
CID 111900889
1-(3-methoxypropyl)-2-methyl-3-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 110973660
2-methyl-1-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111416322
1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111230642
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]guanidine
CID 111170235
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]guanidine
CID 111280721
1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111691249
1-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]guanidine
CID 111854550
1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]guanidine
CID 111957681
2-methyl-1-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111370802
1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]guanidine
CID 111380143

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-3-(2-morpholin-4-ylethyl)guanidine?
The IUPAC name of 2-methyl-1-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-3-(2-morpholin-4-ylethyl)guanidine (CID 111082865) is 2-methyl-1-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-3-(2-morpholin-4-ylethyl)guanidine.
What is the SMILES notation for 2-methyl-1-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-3-(2-morpholin-4-ylethyl)guanidine?
The canonical SMILES for 2-methyl-1-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-3-(2-morpholin-4-ylethyl)guanidine is C/N=C(\NCCN1CCOCC1)NCc1cccc(CN2CCOC(C)C2)c1.
What is the InChIKey of 2-methyl-1-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-3-(2-morpholin-4-ylethyl)guanidine?
The InChIKey is LDWXIKRJUREUOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N5O2/c1-18-16-26(10-13-28-18)17-20-5-3-4-19(14-20)15-24-21(22-2)23-6-7-25-8-11-27-12-9-25/h3-5,14,18H,6-13,15-17H2,1-2H3,(H2,22,23,24).
What are the key properties of 2-methyl-1-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-3-(2-morpholin-4-ylethyl)guanidine?
2-methyl-1-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-3-(2-morpholin-4-ylethyl)guanidine has a molecular weight of 389.54 g/mol, XLogP of 0.90, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-3-(2-morpholin-4-ylethyl)guanidine is sourced from PubChem (CID 111082865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).